[4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

C22H23Cl2NO3 — CID 9057654

IUPAC[4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C22H23Cl2NO3/c1-4-22(2,3)15-8-10-16(11-9-15)28-21(27)14-12-19(26)25(13-14)18-7-5-6-17(23)20(18)24/h5-11,14H,4,12-13H2,1-3H3/t14-/m0/s1
InChIKeyULHRTGNTZQGKJS-AWEZNQCLSA-N
MW420.34 g/mol
LogP5.64
Rot. Bonds5

About [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

[4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057654) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057654
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C22H23Cl2NO3/c1-4-22(2,3)15-8-10-16(11-9-15)28-21(27)14-12-19(26)25(13-14)18-7-5-6-17(23)20(18)24/h5-11,14H,4,12-13H2,1-3H3/t14-/m0/s1
InChIKeyULHRTGNTZQGKJS-AWEZNQCLSA-N
XLogP5.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057631
[4-(2-methylbutan-2-yl)phenyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056947
(4-ethylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057637
(2-chlorophenyl) (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057636
(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057570
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
1-(2,3-dichlorophenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 84916579
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
(4-fluorophenyl) (3R)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
CID 97310896
1-(2,3-dichlorophenyl)-N-ethyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113191384

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057654) is [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is CCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ULHRTGNTZQGKJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c1-4-22(2,3)15-8-10-16(11-9-15)28-21(27)14-12-19(26)25(13-14)18-7-5-6-17(23)20(18)24/h5-11,14H,4,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 420.34 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).